MMsINC Database Search


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MMsINC code: MMs00271802

Type: Neutral
Formula: C₁₃H₁₆N₂O₄S

SMILES:

S1(=O)(=O)N(CC(=O)NC(C)(C)C)C(=O)c2c1cccc2

InChI:

InChI=1/C13H16N2O4S/c1-13(2,3)14-11(16)8-15-12(17)9-6-4-5-7-10(9)20(15,18)19/h4-7H,8H2,1-3H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7644 kcal/mol

Physical Properties
Molecular Weight: 296.347 g/mol	logS: -2.98067	SlogP: 0.7458	Reactive groups: 0

Topological Properties
Globularity: 0.090777	Sterimol/B1: 2.23413	Sterimol/B2: 3.70535	Sterimol/B3: 4.75308
Sterimol/B4: 5.38469	Sterimol/L: 15.2524

Surface and Volume Properties
Accessible surface: 502.053	Positive charged surface: 279.319	Negative charged surface: 222.734	Volume: 260.375
Hydrophobic surface: 320.745	Hydrophilic surface: 181.308

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.